Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/104226/Gau-7130.inp" -scrdir="/scratch/webmo-13362/104226/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 7131. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 12-Apr-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- C3H3N ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 C 1 B4 2 A3 3 D2 0 N 5 B5 2 A4 1 D3 0 H 1 B6 2 A5 3 D4 0 Variables: B1 1.309 B2 1.09 B3 1.09 B4 1.54 B5 1.1856 B6 1.09 A1 120. A2 120. A3 120. A4 152.68018 A5 120. D1 180. D2 180. D3 180. D4 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.309 estimate D2E/DX2 ! ! R2 R(1,5) 1.54 estimate D2E/DX2 ! ! R3 R(1,7) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.09 estimate D2E/DX2 ! ! R5 R(2,4) 1.09 estimate D2E/DX2 ! ! R6 R(5,6) 1.1856 estimate D2E/DX2 ! ! A1 A(2,1,5) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.0 estimate D2E/DX2 ! ! A3 A(5,1,7) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,4) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,4) 120.0 estimate D2E/DX2 ! ! A7 L(1,5,6,4,-1) 180.0 estimate D2E/DX2 ! ! A8 L(1,5,6,4,-2) 180.0 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(5,1,2,4) 0.0 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 0.0 estimate D2E/DX2 ! ! D4 D(7,1,2,4) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 28 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.309000 3 1 0 0.943968 0.000000 1.854000 4 1 0 -0.943968 0.000000 1.854000 5 6 0 -1.333679 0.000000 -0.770000 6 7 0 -2.360439 0.000000 -1.362800 7 1 0 0.943968 0.000000 -0.545000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.309000 0.000000 3 H 2.080479 1.090000 0.000000 4 H 2.080479 1.090000 1.887935 0.000000 5 C 1.540000 2.470008 3.474630 2.652782 0.000000 6 N 2.725600 3.565135 4.611605 3.514853 1.185600 7 H 1.090000 2.080479 2.399000 3.052786 2.288733 6 7 6 N 0.000000 7 H 3.404100 0.000000 Stoichiometry C3H3N Framework group CS[SG(C3H3N)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.323894 -0.785471 0.000000 2 6 0 0.809734 -1.439971 0.000000 3 1 0 0.809734 -2.529971 0.000000 4 1 0 1.753701 -0.894971 0.000000 5 6 0 -0.323894 0.754529 0.000000 6 7 0 -0.323894 1.940129 0.000000 7 1 0 -1.267861 -1.330471 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 48.0074907 4.7176735 4.2955517 Standard basis: 6-31G(d) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 50 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 88.2055434241 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.37D-03 NBF= 50 16 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 50 16 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=3800212. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -170.822059555 A.U. after 14 cycles NFock= 14 Conv=0.40D-08 -V/T= 2.0110 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.34763 -10.25438 -10.24595 -10.22744 -0.89812 Alpha occ. eigenvalues -- -0.81696 -0.63748 -0.54176 -0.47619 -0.41747 Alpha occ. eigenvalues -- -0.36806 -0.36309 -0.33355 -0.29598 Alpha virt. eigenvalues -- -0.04714 0.01811 0.09148 0.09712 0.11154 Alpha virt. eigenvalues -- 0.12925 0.23370 0.29923 0.33753 0.50022 Alpha virt. eigenvalues -- 0.50565 0.54906 0.58639 0.61456 0.63637 Alpha virt. eigenvalues -- 0.65156 0.67550 0.71282 0.80646 0.81613 Alpha virt. eigenvalues -- 0.83850 0.87963 0.88932 0.89996 1.06448 Alpha virt. eigenvalues -- 1.12328 1.21927 1.34743 1.42666 1.52431 Alpha virt. eigenvalues -- 1.54064 1.55011 1.63384 1.63395 1.89360 Alpha virt. eigenvalues -- 1.91339 1.92791 1.95511 1.97361 2.09573 Alpha virt. eigenvalues -- 2.23926 2.34737 2.43255 2.62020 2.69078 Alpha virt. eigenvalues -- 2.73675 2.89623 3.13519 3.93116 4.04451 Alpha virt. eigenvalues -- 4.14096 4.51209 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.896501 0.642768 -0.030082 -0.034597 0.330589 -0.071884 2 C 0.642768 4.965221 0.370415 0.374164 -0.022912 0.000131 3 H -0.030082 0.370415 0.521917 -0.030744 0.003197 -0.000049 4 H -0.034597 0.374164 -0.030744 0.513970 -0.009714 0.000055 5 C 0.330589 -0.022912 0.003197 -0.009714 4.632061 0.793596 6 N -0.071884 0.000131 -0.000049 0.000055 0.793596 6.733556 7 H 0.375735 -0.046184 -0.006480 0.004977 -0.033149 0.000035 7 1 C 0.375735 2 C -0.046184 3 H -0.006480 4 H 0.004977 5 C -0.033149 6 N 0.000035 7 H 0.517038 Mulliken charges: 1 1 C -0.109031 2 C -0.283603 3 H 0.171826 4 H 0.181889 5 C 0.306332 6 N -0.455440 7 H 0.188027 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.078997 2 C 0.070112 5 C 0.306332 6 N -0.455440 Electronic spatial extent (au): = 289.6004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3915 Y= -3.9612 Z= 0.0000 Tot= 3.9804 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.8172 YY= -26.6539 ZZ= -24.3424 XY= 0.7931 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1207 YY= -2.7161 ZZ= -0.4046 XY= 0.7931 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.3648 YYY= -23.4386 ZZZ= 0.0000 XYY= 2.7439 XXY= -2.9995 XXZ= 0.0000 XZZ= -0.2794 YZZ= 1.2279 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -67.7556 YYYY= -302.8119 ZZZZ= -23.6955 XXXY= 33.4995 XXXZ= 0.0000 YYYX= 34.2949 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -58.0863 XXZZ= -16.8249 YYZZ= -54.3419 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 11.4229 N-N= 8.820554342408D+01 E-N=-5.725219842728D+02 KE= 1.689598051958D+02 Symmetry A' KE= 1.639853343902D+02 Symmetry A" KE= 4.974470805681D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.040168998 0.000000000 -0.051840042 2 6 -0.004812520 0.000000000 0.031385331 3 1 -0.004480048 0.000000000 0.001252988 4 1 0.005600714 0.000000000 0.003497717 5 6 0.007136998 0.000000000 -0.003124090 6 7 0.044815379 0.000000000 0.026086302 7 1 -0.008091524 0.000000000 -0.007258205 ------------------------------------------------------------------- Cartesian Forces: Max 0.051840042 RMS 0.019811186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056473043 RMS 0.020472660 Search for a local minimum. Step number 1 out of a maximum of 28 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.64754 R2 0.00000 0.28519 R3 0.00000 0.00000 0.34813 R4 0.00000 0.00000 0.00000 0.34813 R5 0.00000 0.00000 0.00000 0.00000 0.34813 R6 0.00000 0.00000 0.00000 0.00000 0.00000 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 R6 A1 A2 A3 A4 R6 1.12405 A1 0.00000 0.25000 A2 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 A6 A7 A8 D1 A5 0.16000 A6 0.00000 0.16000 A7 0.00000 0.00000 0.04528 A8 0.00000 0.00000 0.00000 0.04528 D1 0.00000 0.00000 0.00000 0.00000 0.03293 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D2 D3 D4 D2 0.03293 D3 0.00000 0.03293 D4 0.00000 0.00000 0.03293 ITU= 0 Eigenvalues --- 0.03293 0.03293 0.03293 0.04528 0.04528 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.28519 Eigenvalues --- 0.34813 0.34813 0.34813 0.64754 1.12405 RFO step: Lambda=-1.67895305D-02 EMin= 3.29251128D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07225110 RMS(Int)= 0.00099615 Iteration 2 RMS(Cart)= 0.00096978 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.65D-10 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47365 0.03614 0.00000 0.05439 0.05439 2.52805 R2 2.91018 -0.05647 0.00000 -0.18701 -0.18701 2.72317 R3 2.05980 -0.00338 0.00000 -0.00926 -0.00926 2.05054 R4 2.05980 -0.00325 0.00000 -0.00892 -0.00892 2.05089 R5 2.05980 -0.00310 0.00000 -0.00850 -0.00850 2.05130 R6 2.24046 -0.05185 0.00000 -0.04545 -0.04545 2.19501 A1 2.09440 0.00445 0.00000 0.01878 0.01878 2.11317 A2 2.09440 0.00842 0.00000 0.05080 0.05080 2.14520 A3 2.09440 -0.01286 0.00000 -0.06958 -0.06958 2.02482 A4 2.09440 0.00056 0.00000 0.00318 0.00318 2.09758 A5 2.09440 0.00572 0.00000 0.03237 0.03237 2.12676 A6 2.09440 -0.00629 0.00000 -0.03555 -0.03555 2.05884 A7 3.14159 -0.00041 0.00000 -0.00664 -0.00664 3.13495 A8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.056473 0.000450 NO RMS Force 0.020473 0.000300 NO Maximum Displacement 0.158233 0.001800 NO RMS Displacement 0.072186 0.001200 NO Predicted change in Energy=-8.817649D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032870 0.000000 -0.020443 2 6 0 -0.021989 0.000000 1.317297 3 1 0 0.920566 0.000000 1.855281 4 1 0 -0.939315 0.000000 1.897667 5 6 0 -1.273106 0.000000 -0.754204 6 7 0 -2.276705 0.000000 -1.338996 7 1 0 0.873268 0.000000 -0.617401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337784 0.000000 3 H 2.104134 1.085282 0.000000 4 H 2.121506 1.085502 1.860364 0.000000 5 C 1.441039 2.420002 3.409048 2.672796 0.000000 6 N 2.602572 3.484198 4.519507 3.502085 1.161547 7 H 1.085101 2.131793 2.473134 3.100165 2.150730 6 7 6 N 0.000000 7 H 3.231568 0.000000 Stoichiometry C3H3N Framework group CS[SG(C3H3N)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600052 -0.521533 0.000000 2 6 0 0.154142 -1.626457 0.000000 3 1 0 -0.313101 -2.606009 0.000000 4 1 0 1.238643 -1.579829 0.000000 5 6 0 0.000000 0.788631 0.000000 6 7 0 0.490678 1.841450 0.000000 7 1 0 -1.684827 -0.548155 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 47.9803337 4.9968197 4.5255183 Standard basis: 6-31G(d) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 50 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 89.9450802300 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.99D-03 NBF= 50 16 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 50 16 Initial guess from the checkpoint file: "/scratch/webmo-13362/104226/Gau-7131.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.977046 0.000000 0.000000 0.213031 Ang= 24.60 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=3800212. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -170.831334240 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010583618 0.000000000 -0.003221116 2 6 0.003799584 0.000000000 -0.000214286 3 1 -0.000346583 0.000000000 0.001147717 4 1 0.000466902 0.000000000 0.000018115 5 6 0.008326797 0.000000000 0.004380833 6 7 -0.003278180 0.000000000 -0.002806594 7 1 0.001615098 0.000000000 0.000695331 ------------------------------------------------------------------- Cartesian Forces: Max 0.010583618 RMS 0.003441827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005147054 RMS 0.002180824 Search for a local minimum. Step number 2 out of a maximum of 28 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.27D-03 DEPred=-8.82D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.24D-01 DXNew= 5.0454D-01 6.7333D-01 Trust test= 1.05D+00 RLast= 2.24D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.64687 R2 0.00520 0.27123 R3 -0.00241 0.00314 0.34865 R4 -0.00087 0.00090 0.00033 0.34830 R5 0.00057 -0.00119 0.00014 0.00002 0.34804 R6 -0.01023 0.00884 0.00489 0.00238 0.00003 A1 -0.01016 0.01539 0.00092 0.00089 0.00085 A2 0.00859 -0.01158 -0.00164 -0.00108 -0.00054 A3 -0.00217 0.00184 0.00106 0.00051 0.00000 A4 -0.00300 0.00444 0.00033 0.00029 0.00024 A5 0.00208 -0.00241 -0.00062 -0.00035 -0.00008 A6 0.00093 -0.00203 0.00029 0.00006 -0.00016 A7 -0.00398 0.00577 0.00051 0.00041 0.00030 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 R6 A1 A2 A3 A4 R6 1.15679 A1 0.01470 0.24862 A2 -0.01632 -0.00232 0.16499 A3 0.00704 0.00320 -0.00354 0.16151 A4 0.00463 -0.00016 -0.00091 0.00101 0.16003 A5 -0.00498 -0.00149 0.00201 -0.00107 -0.00049 A6 0.00035 0.00164 -0.00111 0.00007 0.00046 A7 0.00644 0.00008 -0.00144 0.00140 0.00012 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 A6 A7 A8 D1 A5 0.16069 A6 -0.00019 0.15973 A7 -0.00072 0.00059 0.04555 A8 0.00000 0.00000 0.00000 0.04528 D1 0.00000 0.00000 0.00000 0.00000 0.03293 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D2 D3 D4 D2 0.03293 D3 0.00000 0.03293 D4 0.00000 0.00000 0.03293 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03293 0.03293 0.03293 0.04528 0.04531 Eigenvalues --- 0.15909 0.16000 0.16633 0.21332 0.27689 Eigenvalues --- 0.34803 0.34813 0.34900 0.64717 1.15777 RFO step: Lambda=-3.41930457D-04 EMin= 3.29251128D-02 Quartic linear search produced a step of 0.04008. Iteration 1 RMS(Cart)= 0.02457412 RMS(Int)= 0.00045414 Iteration 2 RMS(Cart)= 0.00045445 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.53D-13 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52805 0.00098 0.00218 0.00024 0.00242 2.53047 R2 2.72317 -0.00515 -0.00750 -0.01298 -0.02048 2.70269 R3 2.05054 0.00097 -0.00037 0.00315 0.00278 2.05332 R4 2.05089 0.00027 -0.00036 0.00106 0.00070 2.05158 R5 2.05130 -0.00038 -0.00034 -0.00090 -0.00124 2.05006 R6 2.19501 0.00425 -0.00182 0.00495 0.00313 2.19813 A1 2.11317 0.00435 0.00075 0.01989 0.02064 2.13381 A2 2.14520 -0.00368 0.00204 -0.02210 -0.02007 2.12513 A3 2.02482 -0.00067 -0.00279 0.00221 -0.00057 2.02424 A4 2.09758 0.00142 0.00013 0.00907 0.00920 2.10678 A5 2.12676 -0.00044 0.00130 -0.00412 -0.00282 2.12394 A6 2.05884 -0.00098 -0.00143 -0.00495 -0.00637 2.05247 A7 3.13495 0.00170 -0.00027 0.03940 0.03913 3.17408 A8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005147 0.000450 NO RMS Force 0.002181 0.000300 NO Maximum Displacement 0.065907 0.001800 NO RMS Displacement 0.024558 0.001200 NO Predicted change in Energy=-1.922075D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052449 0.000000 -0.016531 2 6 0 -0.016711 0.000000 1.322059 3 1 0 0.931161 0.000000 1.851377 4 1 0 -0.924241 0.000000 1.916430 5 6 0 -1.281841 0.000000 -0.747334 6 7 0 -2.261886 0.000000 -1.373872 7 1 0 0.855817 0.000000 -0.612930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339067 0.000000 3 H 2.111059 1.085652 0.000000 4 H 2.120462 1.084844 1.856542 0.000000 5 C 1.430203 2.425478 3.413310 2.687661 0.000000 6 N 2.593066 3.508398 4.538479 3.551814 1.163202 7 H 1.086572 2.122613 2.465458 3.092938 2.141879 6 7 6 N 0.000000 7 H 3.209222 0.000000 Stoichiometry C3H3N Framework group CS[SG(C3H3N)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.777494 0.000000 2 6 0 1.324283 -0.975922 0.000000 3 1 0 1.734273 -1.981183 0.000000 4 1 0 2.024714 -0.147500 0.000000 5 6 0 -0.575705 0.531721 0.000000 6 7 0 -1.078275 1.580750 0.000000 7 1 0 -0.702533 -1.606400 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 50.3309903 4.9482305 4.5052976 Standard basis: 6-31G(d) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 50 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 89.9627336096 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.94D-03 NBF= 50 16 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 50 16 Initial guess from the checkpoint file: "/scratch/webmo-13362/104226/Gau-7131.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.911527 0.000000 0.000000 -0.411241 Ang= -48.57 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=3800212. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -170.831523931 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001617529 0.000000000 0.001901862 2 6 0.001692957 0.000000000 -0.000679162 3 1 -0.000251385 0.000000000 0.000052776 4 1 -0.000171045 0.000000000 0.000392492 5 6 0.000716090 0.000000000 -0.001794311 6 7 -0.000949288 0.000000000 0.000047428 7 1 0.000580201 0.000000000 0.000078915 ------------------------------------------------------------------- Cartesian Forces: Max 0.001901862 RMS 0.000839181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001962493 RMS 0.000739983 Search for a local minimum. Step number 3 out of a maximum of 28 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.90D-04 DEPred=-1.92D-04 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 5.42D-02 DXNew= 8.4853D-01 1.6262D-01 Trust test= 9.87D-01 RLast= 5.42D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.64862 R2 -0.00585 0.32165 R3 -0.00381 0.00833 0.34702 R4 0.00033 -0.00344 0.00022 0.34855 R5 -0.00162 0.00767 0.00024 -0.00056 0.34926 R6 -0.00979 0.01070 -0.00037 0.00257 -0.00129 A1 -0.01850 0.04412 -0.00778 0.00044 0.00141 A2 0.01016 -0.01691 0.00309 -0.00136 0.00042 A3 -0.00274 0.00530 0.00100 0.00020 0.00052 A4 -0.00207 0.00016 -0.00147 0.00082 -0.00098 A5 0.00089 0.00173 -0.00023 -0.00061 0.00056 A6 0.00118 -0.00189 0.00169 -0.00021 0.00042 A7 0.00365 -0.02398 -0.00031 0.00234 -0.00388 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 R6 A1 A2 A3 A4 R6 1.13958 A1 -0.01199 0.20163 A2 -0.00268 0.02280 0.15260 A3 0.00556 0.00318 -0.00280 0.16158 A4 0.00067 -0.00977 0.00293 0.00039 0.15950 A5 -0.00424 0.00044 0.00154 -0.00069 -0.00080 A6 0.00356 0.00933 -0.00447 0.00030 0.00130 A7 0.00897 -0.00399 -0.00343 -0.00052 0.00385 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 A6 A7 A8 D1 A5 0.16091 A6 -0.00011 0.15881 A7 -0.00276 -0.00109 0.05969 A8 0.00000 0.00000 0.00000 0.04528 D1 0.00000 0.00000 0.00000 0.00000 0.03293 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D2 D3 D4 D2 0.03293 D3 0.00000 0.03293 D4 0.00000 0.00000 0.03293 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03293 0.03293 0.03293 0.04528 0.05690 Eigenvalues --- 0.13435 0.16077 0.16230 0.17829 0.32888 Eigenvalues --- 0.34775 0.34842 0.35462 0.64954 1.14018 RFO step: Lambda=-6.59856735D-05 EMin= 3.29251128D-02 Quartic linear search produced a step of 0.00935. Iteration 1 RMS(Cart)= 0.00662870 RMS(Int)= 0.00004363 Iteration 2 RMS(Cart)= 0.00005776 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.11D-12 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53047 -0.00020 0.00002 0.00031 0.00034 2.53080 R2 2.70269 0.00109 -0.00019 -0.00020 -0.00040 2.70230 R3 2.05332 0.00044 0.00003 0.00164 0.00166 2.05498 R4 2.05158 -0.00019 0.00001 -0.00050 -0.00049 2.05109 R5 2.05006 0.00036 -0.00001 0.00080 0.00079 2.05085 R6 2.19813 0.00077 0.00003 0.00095 0.00098 2.19911 A1 2.13381 0.00196 0.00019 0.01208 0.01227 2.14608 A2 2.12513 -0.00138 -0.00019 -0.00963 -0.00982 2.11531 A3 2.02424 -0.00058 -0.00001 -0.00245 -0.00245 2.02179 A4 2.10678 0.00008 0.00009 0.00187 0.00195 2.10873 A5 2.12394 0.00020 -0.00003 0.00101 0.00098 2.12492 A6 2.05247 -0.00028 -0.00006 -0.00287 -0.00293 2.04953 A7 3.17408 -0.00120 0.00037 -0.02066 -0.02030 3.15379 A8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001962 0.000450 NO RMS Force 0.000740 0.000300 NO Maximum Displacement 0.019813 0.001800 NO RMS Displacement 0.006612 0.001200 NO Predicted change in Energy=-3.303091D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056273 0.000000 -0.016173 2 6 0 -0.016057 0.000000 1.322467 3 1 0 0.932324 0.000000 1.850340 4 1 0 -0.921356 0.000000 1.920988 5 6 0 -1.278911 0.000000 -0.757819 6 7 0 -2.266453 0.000000 -1.373451 7 1 0 0.856576 0.000000 -0.607152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339244 0.000000 3 H 2.112155 1.085393 0.000000 4 H 2.121547 1.085262 1.855026 0.000000 5 C 1.429994 2.433596 3.419365 2.702564 0.000000 6 N 2.593665 3.511731 4.541476 3.558457 1.163719 7 H 1.087451 2.117762 2.458659 3.090717 2.140796 6 7 6 N 0.000000 7 H 3.215669 0.000000 Stoichiometry C3H3N Framework group CS[SG(C3H3N)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.774959 0.000000 2 6 0 1.323172 -0.981816 0.000000 3 1 0 1.728642 -1.988629 0.000000 4 1 0 2.029929 -0.158234 0.000000 5 6 0 -0.583367 0.530631 0.000000 6 7 0 -1.071027 1.587243 0.000000 7 1 0 -0.700215 -1.606974 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 50.3500766 4.9360108 4.4953176 Standard basis: 6-31G(d) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 50 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 89.9079433270 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.93D-03 NBF= 50 16 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 50 16 Initial guess from the checkpoint file: "/scratch/webmo-13362/104226/Gau-7131.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001540 Ang= 0.18 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=3800212. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -170.831547036 A.U. after 10 cycles NFock= 10 Conv=0.18D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001115753 0.000000000 0.000683702 2 6 -0.000299068 0.000000000 -0.000638015 3 1 0.000032081 0.000000000 -0.000253017 4 1 -0.000103230 0.000000000 0.000177779 5 6 -0.001414723 0.000000000 0.000031458 6 7 0.000582902 0.000000000 -0.000036439 7 1 0.000086286 0.000000000 0.000034533 ------------------------------------------------------------------- Cartesian Forces: Max 0.001414723 RMS 0.000471489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000752644 RMS 0.000348183 Search for a local minimum. Step number 4 out of a maximum of 28 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.31D-05 DEPred=-3.30D-05 R= 7.00D-01 TightC=F SS= 1.41D+00 RLast= 2.61D-02 DXNew= 8.4853D-01 7.8418D-02 Trust test= 7.00D-01 RLast= 2.61D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.65692 R2 -0.00738 0.31178 R3 -0.00108 0.00508 0.34571 R4 -0.00023 -0.00361 0.00116 0.34854 R5 -0.00103 0.00658 -0.00129 -0.00032 0.34857 R6 -0.00162 -0.00731 0.00125 0.00641 -0.00605 A1 -0.00012 0.02686 -0.01413 0.00449 -0.00593 A2 -0.00013 -0.00565 0.00425 -0.00430 0.00470 A3 -0.00851 0.00786 -0.00042 -0.00024 0.00108 A4 0.00272 -0.00459 0.00001 0.00151 -0.00185 A5 -0.00065 0.00466 -0.00215 -0.00069 0.00046 A6 -0.00207 -0.00007 0.00214 -0.00083 0.00139 A7 -0.01350 -0.00663 -0.00192 0.00198 -0.00191 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 R6 A1 A2 A3 A4 R6 1.17415 A1 -0.00797 0.17455 A2 -0.02026 0.02806 0.15928 A3 -0.00437 -0.00586 0.00479 0.16608 A4 0.01217 -0.00173 -0.00523 -0.00404 0.16398 A5 -0.01262 -0.00890 0.00867 0.00181 -0.00331 A6 0.00045 0.01063 -0.00343 0.00223 -0.00067 A7 0.00081 -0.01872 0.00854 0.01078 -0.00424 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 A6 A7 A8 D1 A5 0.16164 A6 0.00168 0.15899 A7 0.00067 0.00357 0.07842 A8 0.00000 0.00000 0.00000 0.04528 D1 0.00000 0.00000 0.00000 0.00000 0.03293 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D2 D3 D4 D2 0.03293 D3 0.00000 0.03293 D4 0.00000 0.00000 0.03293 ITU= 1 1 1 0 Eigenvalues --- 0.03293 0.03293 0.03293 0.04528 0.07076 Eigenvalues --- 0.12882 0.16192 0.16727 0.18336 0.31383 Eigenvalues --- 0.34694 0.34833 0.35048 0.65753 1.17476 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.45998538D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.76794 0.23206 Iteration 1 RMS(Cart)= 0.00397140 RMS(Int)= 0.00001789 Iteration 2 RMS(Cart)= 0.00001733 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.06D-13 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53080 -0.00072 -0.00008 -0.00078 -0.00086 2.52994 R2 2.70230 0.00071 0.00009 0.00230 0.00239 2.70469 R3 2.05498 0.00005 -0.00039 0.00056 0.00018 2.05516 R4 2.05109 -0.00010 0.00011 -0.00040 -0.00029 2.05081 R5 2.05085 0.00019 -0.00018 0.00070 0.00051 2.05136 R6 2.19911 -0.00048 -0.00023 -0.00013 -0.00036 2.19875 A1 2.14608 -0.00021 -0.00285 0.00263 -0.00022 2.14587 A2 2.11531 0.00002 0.00228 -0.00252 -0.00024 2.11506 A3 2.02179 0.00018 0.00057 -0.00011 0.00046 2.02226 A4 2.10873 -0.00038 -0.00045 -0.00148 -0.00193 2.10680 A5 2.12492 0.00028 -0.00023 0.00179 0.00156 2.12649 A6 2.04953 0.00010 0.00068 -0.00031 0.00037 2.04990 A7 3.15379 0.00075 0.00471 0.00474 0.00945 3.16324 A8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000753 0.000450 NO RMS Force 0.000348 0.000300 NO Maximum Displacement 0.011223 0.001800 NO RMS Displacement 0.003968 0.001200 NO Predicted change in Energy=-5.545004D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057354 0.000000 -0.014885 2 6 0 -0.015845 0.000000 1.323259 3 1 0 0.933936 0.000000 1.848297 4 1 0 -0.919847 0.000000 1.924228 5 6 0 -1.281960 0.000000 -0.755724 6 7 0 -2.264222 0.000000 -1.379390 7 1 0 0.855141 0.000000 -0.606583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338788 0.000000 3 H 2.110475 1.085242 0.000000 4 H 2.122276 1.085534 1.855338 0.000000 5 C 1.431259 2.434177 3.419229 2.704306 0.000000 6 N 2.594637 3.515609 4.543806 3.566683 1.163528 7 H 1.087544 2.117288 2.456145 3.091211 2.142299 6 7 6 N 0.000000 7 H 3.213666 0.000000 Stoichiometry C3H3N Framework group CS[SG(C3H3N)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.774335 0.000000 2 6 0 1.322002 -0.985672 0.000000 3 1 0 1.722000 -1.994508 0.000000 4 1 0 2.033049 -0.165430 0.000000 5 6 0 -0.579098 0.534538 0.000000 6 7 0 -1.072792 1.588133 0.000000 7 1 0 -0.702931 -1.604179 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 50.6520398 4.9266390 4.4899289 Standard basis: 6-31G(d) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 50 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 89.8888116516 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.93D-03 NBF= 50 16 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 50 16 Initial guess from the checkpoint file: "/scratch/webmo-13362/104226/Gau-7131.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000753 Ang= 0.09 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=3800212. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -170.831552436 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000067705 0.000000000 0.000209422 2 6 -0.000241248 0.000000000 -0.000185071 3 1 0.000066919 0.000000000 -0.000045864 4 1 0.000043883 0.000000000 0.000010726 5 6 0.000098465 0.000000000 -0.000022567 6 7 0.000045284 0.000000000 0.000070265 7 1 -0.000081008 0.000000000 -0.000036911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241248 RMS 0.000091191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000222845 RMS 0.000082420 Search for a local minimum. Step number 5 out of a maximum of 28 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.40D-06 DEPred=-5.55D-06 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 1.01D-02 DXNew= 8.4853D-01 3.0447D-02 Trust test= 9.74D-01 RLast= 1.01D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.63029 R2 0.00073 0.33837 R3 0.00059 0.00991 0.34721 R4 -0.00240 -0.00621 0.00000 0.34944 R5 0.00391 0.01027 0.00013 -0.00129 0.34946 R6 -0.01810 0.00786 0.00137 0.00660 -0.00414 A1 0.01048 0.01771 -0.01293 0.00364 -0.00623 A2 0.00113 -0.02207 0.00092 -0.00152 0.00068 A3 -0.00644 0.00973 0.00048 -0.00076 0.00162 A4 -0.01208 0.00365 0.00095 0.00050 0.00088 A5 0.01290 -0.00335 -0.00260 -0.00018 -0.00160 A6 -0.00082 -0.00030 0.00165 -0.00032 0.00072 A7 -0.00055 0.00563 0.00211 -0.00145 0.00146 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 R6 A1 A2 A3 A4 R6 1.17742 A1 -0.00964 0.17862 A2 -0.01970 0.02500 0.16535 A3 -0.00295 -0.00623 0.00191 0.16613 A4 0.00647 0.00216 -0.00512 -0.00268 0.15669 A5 -0.00914 -0.01069 0.00816 0.00083 0.00295 A6 0.00267 0.00853 -0.00303 0.00186 0.00036 A7 0.00165 -0.01513 0.00035 0.01358 0.00180 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 A6 A7 A8 D1 A5 0.15662 A6 0.00043 0.15920 A7 -0.00329 0.00149 0.08531 A8 0.00000 0.00000 0.00000 0.04528 D1 0.00000 0.00000 0.00000 0.00000 0.03293 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D2 D3 D4 D2 0.03293 D3 0.00000 0.03293 D4 0.00000 0.00000 0.03293 ITU= 1 1 1 1 0 Eigenvalues --- 0.03293 0.03293 0.03293 0.04528 0.08005 Eigenvalues --- 0.13183 0.15562 0.16369 0.18568 0.33193 Eigenvalues --- 0.34797 0.34874 0.36165 0.63068 1.17847 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.14204278D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91658 0.05995 0.02347 Iteration 1 RMS(Cart)= 0.00042586 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.26D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52994 -0.00022 0.00006 -0.00044 -0.00037 2.52957 R2 2.70469 -0.00015 -0.00019 -0.00015 -0.00034 2.70435 R3 2.05516 -0.00005 -0.00005 -0.00007 -0.00012 2.05504 R4 2.05081 0.00004 0.00004 0.00006 0.00009 2.05090 R5 2.05136 -0.00003 -0.00006 0.00000 -0.00006 2.05130 R6 2.19875 -0.00008 0.00001 -0.00006 -0.00005 2.19870 A1 2.14587 -0.00003 -0.00027 0.00007 -0.00020 2.14566 A2 2.11506 0.00009 0.00025 0.00025 0.00050 2.11557 A3 2.02226 -0.00006 0.00002 -0.00032 -0.00030 2.02196 A4 2.10680 -0.00012 0.00012 -0.00086 -0.00074 2.10605 A5 2.12649 0.00009 -0.00015 0.00070 0.00055 2.12703 A6 2.04990 0.00003 0.00004 0.00016 0.00019 2.05010 A7 3.16324 -0.00007 -0.00031 -0.00044 -0.00076 3.16249 A8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000223 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.001016 0.001800 YES RMS Displacement 0.000426 0.001200 YES Predicted change in Energy=-2.097766D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3388 -DE/DX = -0.0002 ! ! R2 R(1,5) 1.4313 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.0875 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0852 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0855 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1635 -DE/DX = -0.0001 ! ! A1 A(2,1,5) 122.949 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.1843 -DE/DX = 0.0001 ! ! A3 A(5,1,7) 115.8667 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 120.7105 -DE/DX = -0.0001 ! ! A5 A(1,2,4) 121.8387 -DE/DX = 0.0001 ! ! A6 A(3,2,4) 117.4508 -DE/DX = 0.0 ! ! A7 L(1,5,6,4,-1) 181.2403 -DE/DX = -0.0001 ! ! A8 L(1,5,6,4,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 0.0 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(7,1,2,4) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057354 0.000000 -0.014885 2 6 0 -0.015845 0.000000 1.323259 3 1 0 0.933936 0.000000 1.848297 4 1 0 -0.919847 0.000000 1.924228 5 6 0 -1.281960 0.000000 -0.755724 6 7 0 -2.264222 0.000000 -1.379390 7 1 0 0.855141 0.000000 -0.606583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338788 0.000000 3 H 2.110475 1.085242 0.000000 4 H 2.122276 1.085534 1.855338 0.000000 5 C 1.431259 2.434177 3.419229 2.704306 0.000000 6 N 2.594637 3.515609 4.543806 3.566683 1.163528 7 H 1.087544 2.117288 2.456145 3.091211 2.142299 6 7 6 N 0.000000 7 H 3.213666 0.000000 Stoichiometry C3H3N Framework group CS[SG(C3H3N)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.774335 0.000000 2 6 0 1.322002 -0.985672 0.000000 3 1 0 1.722000 -1.994508 0.000000 4 1 0 2.033049 -0.165430 0.000000 5 6 0 -0.579098 0.534538 0.000000 6 7 0 -1.072792 1.588133 0.000000 7 1 0 -0.702931 -1.604179 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 50.6520398 4.9266390 4.4899289 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.34109 -10.24698 -10.23461 -10.23147 -0.90828 Alpha occ. eigenvalues -- -0.81640 -0.65888 -0.53914 -0.48196 -0.41840 Alpha occ. eigenvalues -- -0.37852 -0.36300 -0.33519 -0.28920 Alpha virt. eigenvalues -- -0.05637 0.02484 0.11258 0.11503 0.11835 Alpha virt. eigenvalues -- 0.14516 0.24520 0.31441 0.32679 0.50123 Alpha virt. eigenvalues -- 0.51836 0.55054 0.58383 0.60895 0.63418 Alpha virt. eigenvalues -- 0.64038 0.67249 0.72521 0.81174 0.82396 Alpha virt. eigenvalues -- 0.84252 0.89412 0.89947 0.95483 1.06902 Alpha virt. eigenvalues -- 1.14659 1.19561 1.33513 1.41736 1.52251 Alpha virt. eigenvalues -- 1.54158 1.55464 1.64604 1.67165 1.92827 Alpha virt. eigenvalues -- 1.93679 1.95835 1.98169 1.99387 2.07640 Alpha virt. eigenvalues -- 2.25245 2.32244 2.48201 2.61852 2.77907 Alpha virt. eigenvalues -- 2.78660 2.99045 3.23505 3.99749 4.06893 Alpha virt. eigenvalues -- 4.18921 4.58574 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928186 0.628171 -0.026422 -0.032001 0.337482 -0.099911 2 C 0.628171 4.975872 0.368565 0.373641 -0.016805 -0.000090 3 H -0.026422 0.368565 0.522821 -0.034371 0.003028 -0.000057 4 H -0.032001 0.373641 -0.034371 0.516855 -0.009674 0.000011 5 C 0.337482 -0.016805 0.003028 -0.009674 4.568662 0.843201 6 N -0.099911 -0.000090 -0.000057 0.000011 0.843201 6.717200 7 H 0.373484 -0.040942 -0.005962 0.004533 -0.040619 -0.000171 7 1 C 0.373484 2 C -0.040942 3 H -0.005962 4 H 0.004533 5 C -0.040619 6 N -0.000171 7 H 0.520219 Mulliken charges: 1 1 C -0.108989 2 C -0.288413 3 H 0.172398 4 H 0.181006 5 C 0.314724 6 N -0.460184 7 H 0.189459 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.080469 2 C 0.064991 5 C 0.314724 6 N -0.460184 Electronic spatial extent (au): = 279.9879 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9559 Y= -3.3548 Z= 0.0000 Tot= 3.8834 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.0303 YY= -25.2667 ZZ= -24.1855 XY= 2.7151 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7972 YY= -1.4392 ZZ= -0.3580 XY= 2.7151 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.0511 YYY= -14.8034 ZZZ= 0.0000 XYY= 7.3370 XXY= -6.2672 XXZ= 0.0000 XZZ= -0.8670 YZZ= 1.0747 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -150.4384 YYYY= -199.2559 ZZZZ= -23.4685 XXXY= 61.8428 XXXZ= 0.0000 YYYX= 66.4785 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -59.4520 XXZZ= -31.1956 YYZZ= -37.5446 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 20.8524 N-N= 8.988881165163D+01 E-N=-5.760515818932D+02 KE= 1.691710437091D+02 Symmetry A' KE= 1.641903823412D+02 Symmetry A" KE= 4.980661367932D+00 B after Tr= -0.028135 0.000000 -0.025795 Rot= 0.999960 0.000000 -0.008935 0.000000 Ang= -1.02 deg. Final structure in terms of initial Z-matrix: C C,1,B1 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 C,1,B4,2,A3,3,D2,0 N,5,B5,2,A4,1,D3,0 H,1,B6,2,A5,3,D4,0 Variables: B1=1.33878766 B2=1.08524167 B3=1.08553402 B4=1.4312594 B5=1.16352756 B6=1.08754438 A1=120.71051506 A2=121.83871364 A3=122.94902096 A4=153.75431735 A5=121.18427226 D1=180. D2=180. D3=180. D4=0. 1\1\GINC-COMPUTE-0-12\FOpt\RB3LYP\6-31G(d)\C3H3N1\BESSELMAN\12-Apr-201 7\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C3H3N\\0,1\C,-0.059 2473629,0.,-0.0001174321\C,-0.0177387383,0.,1.3380265935\H,0.932042324 4,0.,1.8630650885\H,-0.9217412371,0.,1.9389954705\C,-1.2838537915,0.,- 0.7409565337\N,-2.2661153196,0.,-1.3646220536\H,0.8532471539,0.,-0.591 8154462\\Version=EM64L-G09RevD.01\State=1-A'\HF=-170.8315524\RMSD=4.23 8e-09\RMSF=9.119e-05\Dipole=1.2113212,0.,0.9311181\Quadrupole=-0.52187 25,-0.2661781,0.7880506,0.,-2.2568248,0.\PG=CS [SG(C3H3N1)]\\@ THE PROMISED LAND ALWAYS LIES ON THE OTHER SIDE OF A WILDERNESS. -- HAVELOCK ELLIS Job cpu time: 0 days 0 hours 1 minutes 19.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 12 15:56:55 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/104226/Gau-7131.chk" ----- C3H3N ----- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0573535488,0.,-0.0148853873 C,0,-0.0158449243,0.,1.3232586383 H,0,0.9339361384,0.,1.8482971334 H,0,-0.9198474231,0.,1.9242275154 C,0,-1.2819599774,0.,-0.7557244889 N,0,-2.2642215055,0.,-1.3793900087 H,0,0.8551409679,0.,-0.6065834013 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3388 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4313 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0875 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.0852 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.0855 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.1635 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 122.949 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.1843 calculate D2E/DX2 analytically ! ! A3 A(5,1,7) 115.8667 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.7105 calculate D2E/DX2 analytically ! ! A5 A(1,2,4) 121.8387 calculate D2E/DX2 analytically ! ! A6 A(3,2,4) 117.4508 calculate D2E/DX2 analytically ! ! A7 L(1,5,6,4,-1) 181.2403 calculate D2E/DX2 analytically ! ! A8 L(1,5,6,4,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) 0.0 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,4) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057354 0.000000 -0.014885 2 6 0 -0.015845 0.000000 1.323259 3 1 0 0.933936 0.000000 1.848297 4 1 0 -0.919847 0.000000 1.924228 5 6 0 -1.281960 0.000000 -0.755724 6 7 0 -2.264222 0.000000 -1.379390 7 1 0 0.855141 0.000000 -0.606583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338788 0.000000 3 H 2.110475 1.085242 0.000000 4 H 2.122276 1.085534 1.855338 0.000000 5 C 1.431259 2.434177 3.419229 2.704306 0.000000 6 N 2.594637 3.515609 4.543806 3.566683 1.163528 7 H 1.087544 2.117288 2.456145 3.091211 2.142299 6 7 6 N 0.000000 7 H 3.213666 0.000000 Stoichiometry C3H3N Framework group CS[SG(C3H3N)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.774335 0.000000 2 6 0 1.322002 -0.985672 0.000000 3 1 0 1.722000 -1.994508 0.000000 4 1 0 2.033049 -0.165430 0.000000 5 6 0 -0.579098 0.534538 0.000000 6 7 0 -1.072792 1.588133 0.000000 7 1 0 -0.702931 -1.604179 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 50.6520398 4.9266390 4.4899289 Standard basis: 6-31G(d) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 50 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 89.8888116516 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.93D-03 NBF= 50 16 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 50 16 Initial guess from the checkpoint file: "/scratch/webmo-13362/104226/Gau-7131.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=3800212. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -170.831552436 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0098 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 14 NBE= 14 NFC= 0 NFV= 0 NROrb= 66 NOA= 14 NOB= 14 NVA= 52 NVB= 52 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=3769708. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 21 vectors produced by pass 0 Test12= 3.03D-15 4.17D-09 XBig12= 5.45D+01 6.32D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 3.03D-15 4.17D-09 XBig12= 8.93D+00 1.19D+00. 21 vectors produced by pass 2 Test12= 3.03D-15 4.17D-09 XBig12= 1.14D-01 1.25D-01. 21 vectors produced by pass 3 Test12= 3.03D-15 4.17D-09 XBig12= 2.28D-04 4.59D-03. 21 vectors produced by pass 4 Test12= 3.03D-15 4.17D-09 XBig12= 3.72D-07 1.64D-04. 13 vectors produced by pass 5 Test12= 3.03D-15 4.17D-09 XBig12= 2.59D-10 3.24D-06. 3 vectors produced by pass 6 Test12= 3.03D-15 4.17D-09 XBig12= 1.20D-13 6.40D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 121 with 24 vectors. Isotropic polarizability for W= 0.000000 33.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.34109 -10.24698 -10.23461 -10.23147 -0.90828 Alpha occ. eigenvalues -- -0.81640 -0.65888 -0.53914 -0.48196 -0.41840 Alpha occ. eigenvalues -- -0.37852 -0.36300 -0.33519 -0.28920 Alpha virt. eigenvalues -- -0.05637 0.02484 0.11258 0.11503 0.11835 Alpha virt. eigenvalues -- 0.14516 0.24520 0.31441 0.32679 0.50123 Alpha virt. eigenvalues -- 0.51836 0.55054 0.58383 0.60895 0.63418 Alpha virt. eigenvalues -- 0.64038 0.67249 0.72521 0.81174 0.82396 Alpha virt. eigenvalues -- 0.84252 0.89412 0.89947 0.95483 1.06902 Alpha virt. eigenvalues -- 1.14659 1.19561 1.33513 1.41736 1.52251 Alpha virt. eigenvalues -- 1.54158 1.55464 1.64604 1.67165 1.92827 Alpha virt. eigenvalues -- 1.93679 1.95835 1.98169 1.99387 2.07640 Alpha virt. eigenvalues -- 2.25245 2.32244 2.48201 2.61852 2.77907 Alpha virt. eigenvalues -- 2.78660 2.99045 3.23505 3.99749 4.06893 Alpha virt. eigenvalues -- 4.18921 4.58574 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928186 0.628171 -0.026422 -0.032001 0.337482 -0.099911 2 C 0.628171 4.975872 0.368565 0.373641 -0.016805 -0.000090 3 H -0.026422 0.368565 0.522821 -0.034371 0.003028 -0.000057 4 H -0.032001 0.373641 -0.034371 0.516855 -0.009674 0.000011 5 C 0.337482 -0.016805 0.003028 -0.009674 4.568662 0.843201 6 N -0.099911 -0.000090 -0.000057 0.000011 0.843201 6.717200 7 H 0.373484 -0.040942 -0.005962 0.004533 -0.040619 -0.000171 7 1 C 0.373484 2 C -0.040942 3 H -0.005962 4 H 0.004533 5 C -0.040619 6 N -0.000171 7 H 0.520219 Mulliken charges: 1 1 C -0.108989 2 C -0.288413 3 H 0.172398 4 H 0.181006 5 C 0.314723 6 N -0.460184 7 H 0.189459 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.080470 2 C 0.064991 5 C 0.314723 6 N -0.460184 APT charges: 1 1 C 0.038664 2 C -0.017845 3 H 0.045689 4 H 0.058043 5 C 0.131281 6 N -0.308241 7 H 0.052410 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.091074 2 C 0.085886 5 C 0.131281 6 N -0.308241 Electronic spatial extent (au): = 279.9879 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9559 Y= -3.3548 Z= 0.0000 Tot= 3.8834 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.0303 YY= -25.2667 ZZ= -24.1855 XY= 2.7151 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7972 YY= -1.4392 ZZ= -0.3580 XY= 2.7151 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.0511 YYY= -14.8034 ZZZ= 0.0000 XYY= 7.3370 XXY= -6.2672 XXZ= 0.0000 XZZ= -0.8670 YZZ= 1.0747 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -150.4384 YYYY= -199.2558 ZZZZ= -23.4685 XXXY= 61.8428 XXXZ= 0.0000 YYYX= 66.4785 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -59.4520 XXZZ= -31.1956 YYZZ= -37.5446 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 20.8524 N-N= 8.988881165163D+01 E-N=-5.760515827122D+02 KE= 1.691710440573D+02 Symmetry A' KE= 1.641903826056D+02 Symmetry A" KE= 4.980661451728D+00 Exact polarizability: 42.495 -13.658 42.671 0.000 0.000 14.555 Approx polarizability: 70.247 -28.422 71.413 0.000 0.000 19.980 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0009 0.0010 0.0010 9.6378 9.9809 15.6298 Low frequencies --- 238.0387 356.6142 577.5653 Diagonal vibrational polarizability: 1.2653737 0.3265060 2.1691196 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A" A' Frequencies -- 238.0387 356.6142 577.5653 Red. masses -- 4.0963 2.5919 4.0801 Frc consts -- 0.1368 0.1942 0.8019 IR Inten -- 2.8299 0.7039 0.0306 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.16 0.00 0.00 0.00 -0.04 -0.15 -0.09 0.00 2 6 -0.06 0.25 0.00 0.00 0.00 0.06 -0.15 0.11 0.00 3 1 0.31 0.40 0.00 0.00 0.00 0.66 0.27 0.29 0.00 4 1 -0.35 0.51 0.00 0.00 0.00 -0.45 -0.51 0.42 0.00 5 6 -0.18 -0.19 0.00 0.00 0.00 -0.31 0.42 0.09 0.00 6 7 0.30 0.03 0.00 0.00 0.00 0.20 -0.06 -0.15 0.00 7 1 0.06 -0.30 0.00 0.00 0.00 0.48 -0.35 0.08 0.00 4 5 6 A" A' A" Frequencies -- 713.3870 889.5981 980.3661 Red. masses -- 2.2731 2.7387 1.3610 Frc consts -- 0.6816 1.2770 0.7707 IR Inten -- 11.3223 1.2534 29.7852 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.24 -0.02 0.23 0.00 0.00 0.00 -0.06 2 6 0.00 0.00 -0.03 -0.11 0.14 0.00 0.00 0.00 0.17 3 1 0.00 0.00 -0.76 -0.77 -0.12 0.00 0.00 0.00 -0.72 4 1 0.00 0.00 0.42 0.37 -0.28 0.00 0.00 0.00 -0.67 5 6 0.00 0.00 -0.23 0.05 -0.14 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.06 0.09 -0.19 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.35 0.07 0.16 0.00 0.00 0.00 0.08 7 8 9 A" A' A' Frequencies -- 1008.5999 1118.9364 1332.2696 Red. masses -- 1.0728 1.6612 1.2918 Frc consts -- 0.6430 1.2254 1.3509 IR Inten -- 22.2074 3.4260 0.3776 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.04 0.18 0.00 -0.06 -0.08 0.00 2 6 0.00 0.00 0.00 0.00 -0.11 0.00 0.10 0.07 0.00 3 1 0.00 0.00 0.33 0.50 0.09 0.00 0.00 0.01 0.00 4 1 0.00 0.00 -0.53 -0.43 0.27 0.00 0.42 -0.20 0.00 5 6 0.00 0.00 0.01 -0.06 -0.07 0.00 -0.02 -0.01 0.00 6 7 0.00 0.00 0.00 0.04 -0.06 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.78 -0.38 0.53 0.00 -0.73 0.47 0.00 10 11 12 A' A' A' Frequencies -- 1463.0514 1696.1521 2349.4592 Red. masses -- 1.2210 4.0437 12.6224 Frc consts -- 1.5398 6.8543 41.0513 IR Inten -- 5.3928 0.4999 7.5040 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.07 0.00 0.36 -0.13 0.00 0.04 -0.10 0.00 2 6 -0.02 -0.02 0.00 -0.35 0.07 0.00 0.00 0.00 0.00 3 1 0.68 0.24 0.00 0.33 0.39 0.00 0.00 -0.02 0.00 4 1 0.46 -0.41 0.00 0.25 -0.51 0.00 -0.01 0.00 0.00 5 6 0.01 0.00 0.00 -0.02 -0.01 0.00 -0.34 0.73 0.00 6 7 0.01 -0.02 0.00 -0.01 0.04 0.00 0.25 -0.53 0.00 7 1 0.21 -0.20 0.00 -0.15 0.35 0.00 0.01 -0.07 0.00 13 14 15 A' A' A' Frequencies -- 3184.1354 3195.0379 3274.6479 Red. masses -- 1.0583 1.0916 1.1184 Frc consts -- 6.3217 6.5657 7.0658 IR Inten -- 0.8362 1.5536 3.1971 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.06 0.06 0.00 0.01 0.01 0.00 2 6 0.06 -0.01 0.00 -0.03 0.00 0.00 0.02 0.10 0.00 3 1 -0.24 0.63 0.00 0.06 -0.17 0.00 0.26 -0.66 0.00 4 1 -0.42 -0.50 0.00 0.20 0.24 0.00 -0.45 -0.52 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.22 -0.27 0.00 -0.60 -0.71 0.00 -0.06 -0.07 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 1 and mass 1.00783 Molecular mass: 53.02655 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 35.63018 366.32300 401.95318 X -0.64574 0.76356 0.00000 Y 0.76356 0.64574 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 2.43091 0.23644 0.21548 Rotational constants (GHZ): 50.65204 4.92664 4.48993 Zero-point vibrational energy 133849.3 (Joules/Mol) 31.99076 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 342.48 513.09 830.99 1026.40 1279.93 (Kelvin) 1410.53 1451.15 1609.90 1916.84 2105.00 2440.38 3380.34 4581.25 4596.94 4711.48 Zero-point correction= 0.050981 (Hartree/Particle) Thermal correction to Energy= 0.055123 Thermal correction to Enthalpy= 0.056067 Thermal correction to Gibbs Free Energy= 0.025100 Sum of electronic and zero-point Energies= -170.780572 Sum of electronic and thermal Energies= -170.776429 Sum of electronic and thermal Enthalpies= -170.775485 Sum of electronic and thermal Free Energies= -170.806453 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 34.590 12.994 65.177 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.827 Rotational 0.889 2.981 23.177 Vibrational 32.813 7.032 4.173 Vibration 1 0.656 1.782 1.817 Vibration 2 0.732 1.562 1.137 Vibration 3 0.934 1.080 0.490 Q Log10(Q) Ln(Q) Total Bot 0.285037D-11 -11.545099 -26.583573 Total V=0 0.802157D+12 11.904260 27.410571 Vib (Bot) 0.724320D-23 -23.140070 -53.281979 Vib (Bot) 1 0.824469D+00 -0.083826 -0.193016 Vib (Bot) 2 0.515130D+00 -0.288083 -0.663337 Vib (Bot) 3 0.264478D+00 -0.577610 -1.329996 Vib (V=0) 0.203840D+01 0.309289 0.712164 Vib (V=0) 1 0.146423D+01 0.165611 0.381333 Vib (V=0) 2 0.121788D+01 0.085606 0.197116 Vib (V=0) 3 0.106564D+01 0.027611 0.063576 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.151773D+08 7.181195 16.535313 Rotational 0.259284D+05 4.413775 10.163093 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000067718 0.000000000 0.000209423 2 6 -0.000241245 0.000000000 -0.000185076 3 1 0.000066915 0.000000000 -0.000045865 4 1 0.000043880 0.000000000 0.000010728 5 6 0.000098521 0.000000000 -0.000022526 6 7 0.000045229 0.000000000 0.000070225 7 1 -0.000081019 0.000000000 -0.000036909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241245 RMS 0.000091192 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000222850 RMS 0.000082418 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.62229 R2 0.03167 0.37474 R3 0.00752 0.00895 0.35999 R4 0.00479 0.00047 0.00039 0.36800 R5 0.00525 0.00010 -0.00055 0.00179 0.36750 R6 -0.01204 0.02082 -0.00201 -0.00019 0.00045 A1 0.01602 0.01815 -0.01133 0.00478 -0.00357 A2 0.00831 -0.02877 0.00389 -0.00327 0.00410 A3 -0.02433 0.01061 0.00744 -0.00151 -0.00053 A4 0.01033 0.00649 -0.00309 0.00422 -0.01050 A5 0.01164 -0.00529 0.00361 -0.01042 0.00478 A6 -0.02197 -0.00121 -0.00052 0.00620 0.00572 A7 -0.00212 0.00062 0.00065 -0.00014 0.00010 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 R6 A1 A2 A3 A4 R6 1.24394 A1 0.00023 0.10106 A2 -0.00112 -0.05140 0.08922 A3 0.00089 -0.04965 -0.03782 0.08747 A4 0.00064 0.00982 -0.00871 -0.00111 0.08278 A5 0.00005 -0.00818 0.01016 -0.00198 -0.04605 A6 -0.00068 -0.00163 -0.00145 0.00308 -0.03673 A7 -0.00146 -0.01462 0.00023 0.01439 -0.00187 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 A6 A7 A8 D1 A5 0.08319 A6 -0.03714 0.07387 A7 0.00051 0.00136 0.08505 A8 0.00000 0.00000 0.00000 0.05593 D1 0.00000 0.00000 0.00000 0.00498 0.03314 D2 0.00000 0.00000 0.00000 0.00301 0.00897 D3 0.00000 0.00000 0.00000 0.00215 0.00737 D4 0.00000 0.00000 0.00000 0.00019 -0.01681 D2 D3 D4 D2 0.02681 D3 -0.01066 0.02597 D4 0.00718 0.00794 0.03193 ITU= 0 Eigenvalues --- 0.03038 0.03695 0.04805 0.05839 0.07826 Eigenvalues --- 0.10828 0.11362 0.13192 0.15840 0.35834 Eigenvalues --- 0.36702 0.36984 0.37902 0.62976 1.24465 Angle between quadratic step and forces= 38.86 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00041921 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.55D-10 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52994 -0.00022 0.00000 -0.00036 -0.00036 2.52958 R2 2.70469 -0.00015 0.00000 -0.00027 -0.00027 2.70441 R3 2.05516 -0.00005 0.00000 -0.00013 -0.00013 2.05503 R4 2.05081 0.00004 0.00000 0.00013 0.00013 2.05094 R5 2.05136 -0.00003 0.00000 -0.00012 -0.00012 2.05124 R6 2.19875 -0.00008 0.00000 -0.00006 -0.00006 2.19869 A1 2.14587 -0.00003 0.00000 -0.00011 -0.00011 2.14576 A2 2.11506 0.00009 0.00000 0.00055 0.00055 2.11562 A3 2.02226 -0.00006 0.00000 -0.00045 -0.00045 2.02181 A4 2.10680 -0.00012 0.00000 -0.00087 -0.00087 2.10593 A5 2.12649 0.00009 0.00000 0.00068 0.00068 2.12717 A6 2.04990 0.00003 0.00000 0.00019 0.00019 2.05009 A7 3.16324 -0.00007 0.00000 -0.00080 -0.00080 3.16244 A8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000223 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.000946 0.001800 YES RMS Displacement 0.000419 0.001200 YES Predicted change in Energy=-2.225334D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3388 -DE/DX = -0.0002 ! ! R2 R(1,5) 1.4313 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.0875 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0852 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0855 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1635 -DE/DX = -0.0001 ! ! A1 A(2,1,5) 122.949 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.1843 -DE/DX = 0.0001 ! ! A3 A(5,1,7) 115.8667 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 120.7105 -DE/DX = -0.0001 ! ! A5 A(1,2,4) 121.8387 -DE/DX = 0.0001 ! ! A6 A(3,2,4) 117.4508 -DE/DX = 0.0 ! ! A7 L(1,5,6,4,-1) 181.2403 -DE/DX = -0.0001 ! ! A8 L(1,5,6,4,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 0.0 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(7,1,2,4) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-12\Freq\RB3LYP\6-31G(d)\C3H3N1\BESSELMAN\12-Apr-201 7\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\C3H3N\\0,1\C,-0.0573535488,0.,-0.0148853873\C,-0.0158449243,0.,1. 3232586383\H,0.9339361384,0.,1.8482971334\H,-0.9198474231,0.,1.9242275 154\C,-1.2819599774,0.,-0.7557244889\N,-2.2642215055,0.,-1.3793900087\ H,0.8551409679,0.,-0.6065834013\\Version=EM64L-G09RevD.01\State=1-A'\H F=-170.8315524\RMSD=1.528e-09\RMSF=9.119e-05\ZeroPoint=0.0509805\Therm al=0.0551232\Dipole=1.2113214,0.,0.9311181\DipoleDeriv=0.1903513,0.,-0 .0096933,0.,-0.0786144,0.,-0.1233694,0.,0.0042545,0.0607454,0.,-0.0416 473,0.,-0.1935981,0.,0.0065248,0.,0.079317,-0.029503,0.,-0.0497456,0., 0.1257687,0.,-0.0364382,0.,0.0408001,-0.0159869,0.,0.0466775,0.,0.1465 473,0.,0.0262945,0.,0.0435684,0.0752939,0.,0.0867491,0.,0.1892406,0.,0 .0889693,0.,0.1293073,-0.268094,0.,-0.0406511,0.,-0.3383025,0.,0.01503 34,0.,-0.3183267,-0.0128067,0.,0.0083106,0.,0.1489583,0.,0.0229855,0., 0.0210794\Polar=39.2226374,0.,14.5551592,13.2386021,0.,45.9431746\PG=C S [SG(C3H3N1)]\NImag=0\\0.61359413,0.,0.11673256,-0.01853308,0.,0.8378 9961,-0.11013639,0.,-0.00848719,0.66430983,0.,-0.04858116,0.,0.,0.1115 7804,0.00270681,0.,-0.54910644,0.00573582,0.,0.85591359,0.00353188,0., 0.00307722,-0.28659555,0.,-0.12271209,0.29551497,0.,0.00522413,0.,0.,- 0.03612186,0.,0.,0.02373151,-0.02857921,0.,-0.01122578,-0.11707311,0., -0.12298635,0.13212546,0.,0.12718675,0.00542917,0.,-0.00366603,-0.2652 9314,0.,0.13427192,-0.01489460,0.,0.01458556,0.27212697,0.,0.00640514, 0.,0.,-0.03813471,0.,0.,0.00342126,0.,0.,0.02413207,0.02854358,0.,-0.0 1434121,0.12836063,0.,-0.14392155,-0.01265834,0.,0.01099340,-0.1439074 6,0.,0.15036416,-0.24753758,0.,-0.07646428,-0.00567885,0.,-0.02992556, 0.00086996,0.,-0.00012109,0.00141457,0.,0.00151553,1.16116206,0.,-0.06 061438,0.,0.,0.00415365,0.,0.,0.01406709,0.,0.,-0.00902708,0.,0.,0.087 55371,-0.09125289,0.,-0.12953515,-0.04016223,0.,-0.03184872,0.00033289 ,0.,-0.00564605,-0.00038814,0.,0.00163873,0.65960867,0.,0.53081086,-0. 00945975,0.,-0.02745886,-0.00264860,0.,0.01099487,0.00056019,0.,-0.000 74533,0.00006864,0.,-0.00053257,-0.88276697,0.,-0.53658407,0.89222741, 0.,0.01745590,0.,0.,0.00095471,0.,0.,-0.00242132,0.,0.,0.00132601,0.,0 .,-0.03793128,0.,0.,0.01982962,-0.01944875,0.,0.00374259,0.00220970,0. ,0.00706424,0.00001371,0.,0.00029808,0.00022024,0.,-0.00017443,-0.5365 7919,0.,-0.37717412,0.55461628,0.,0.36935712,-0.25542147,0.,0.13153221 ,0.00604269,0.,-0.00107177,0.00101315,0.,-0.00019228,0.00114838,0.,-0. 00132137,-0.02746320,0.,0.00844576,0.00201908,0.,-0.00103200,0.2726613 7,0.,-0.03662219,0.,0.,0.00615133,0.,0.,-0.00790081,0.,0.,0.01187731,0 .,0.,0.00179830,0.,0.,0.00078637,0.,0.,0.02390970,0.12656353,0.,-0.137 43362,0.02941638,0.,-0.01511477,-0.00017885,0.,0.00137995,-0.00111610, 0.,-0.00455910,-0.01803408,0.,0.01175446,-0.00029032,0.,-0.00311348,-0 .13636056,0.,0.14708656\\-0.00006772,0.,-0.00020942,0.00024124,0.,0.00 018508,-0.00006691,0.,0.00004586,-0.00004388,0.,-0.00001073,-0.0000985 2,0.,0.00002253,-0.00004523,0.,-0.00007023,0.00008102,0.,0.00003691\\\ @ IF IT'S NOT TRUE, IT'S WELL INVENTED -- DANTE Job cpu time: 0 days 0 hours 0 minutes 46.4 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 12 15:56:59 2017.